methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate

C40H46N4O16 — CID 90421133

IUPACmethyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(O)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C40H46N4O16/c1-4-57-40(50)32-16-26(46)22-42(32)37(47)27-17-33(55-2)35(19-29(27)43(51)52)58-13-9-6-10-14-59-36-20-30(44(53)54)28(18-34(36)60-23-24-11-7-5-8-12-24)38(48)41-21-25(45)15-31(41)39(49)56-3/h5,7-8,11-12,17-20,25-26,31-32,45-46H,4,6,9-10,13-16,21-23H2,1-3H3/t25-,26?,31+,32?/m1/s1
InChIKeyFARCCQJLOLAQQW-CZVBLDPOSA-N
MW838.82 g/mol
LogP3.61
Rot. Bonds19

About methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 90421133) has the molecular formula C40H46N4O16 and a molecular weight of 838.82 g/mol. Its IUPAC name is methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID90421133
Molecular FormulaC40H46N4O16
Molecular Weight838.82 g/mol
Exact Mass838.29
IUPAC Namemethyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(O)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C40H46N4O16/c1-4-57-40(50)32-16-26(46)22-42(32)37(47)27-17-33(55-2)35(19-29(27)43(51)52)58-13-9-6-10-14-59-36-20-30(44(53)54)28(18-34(36)60-23-24-11-7-5-8-12-24)38(48)41-21-25(45)15-31(41)39(49)56-3/h5,7-8,11-12,17-20,25-26,31-32,45-46H,4,6,9-10,13-16,21-23H2,1-3H3/t25-,26?,31+,32?/m1/s1
InChIKeyFARCCQJLOLAQQW-CZVBLDPOSA-N
XLogP3.61
TPSA256.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.82
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 14892248
(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 157310154
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 88664600
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121478566

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 90421133) is methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate is CCOC(=O)C1CC(O)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3C[C@H](O)C[C@H]3C(=O)OC)cc2OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is FARCCQJLOLAQQW-CZVBLDPOSA-N. The full InChI is InChI=1S/C40H46N4O16/c1-4-57-40(50)32-16-26(46)22-42(32)37(47)27-17-33(55-2)35(19-29(27)43(51)52)58-13-9-6-10-14-59-36-20-30(44(53)54)28(18-34(36)60-23-24-11-7-5-8-12-24)38(48)41-21-25(45)15-31(41)39(49)56-3/h5,7-8,11-12,17-20,25-26,31-32,45-46H,4,6,9-10,13-16,21-23H2,1-3H3/t25-,26?,31+,32?/m1/s1.
What are the key properties of methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 838.82 g/mol, XLogP of 3.61, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 90421133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).